# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2008src0864 _shelx_title ' 2008src0864 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 203.92 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7771 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.9260 _cell_length_b 15.4665 _cell_length_c 17.7890 _cell_angle_alpha 90.000 _cell_angle_beta 99.900 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 302.52 393.52 45.62 o 3 0 0 2141.92 1492.40 250.93 o 4 0 0 484.95 565.67 143.17 o 5 0 0 8529.68 8516.44 263.24 o 6 0 0 4491.92 4934.06 356.79 o 7 0 0 541.83 591.68 93.10 o 8 0 0 3704.21 3927.61 276.51 o 9 0 0 87.49 23.96 104.89 o 10 0 0 820.91 682.72 132.46 o 11 0 0 255.61 394.93 132.36 o 2 1 0 2881.25 2649.97 96.19 o 3 1 0 0.99 54.42 30.76 o 4 1 0 545.80 563.76 47.60 o 5 1 0 2.39 42.56 35.45 o 6 1 0 645.38 723.63 60.25 o 7 1 0 263.81 351.80 73.58 o 8 1 0 0.94 -34.58 54.60 o 9 1 0 0.40 -20.86 45.35 o 10 1 0 9.80 110.60 93.37 o 11 1 0 5.72 80.81 139.35 o 1 2 0 120.77 122.26 16.87 o 2 2 0 10383.47 9008.68 188.13 o 3 2 0 5707.90 5283.50 147.37 o 4 2 0 3273.43 3066.30 87.47 o 5 2 0 1533.46 1362.56 109.82 o 6 2 0 20.61 117.03 41.18 o 7 2 0 83.85 77.47 49.27 o 8 2 0 961.37 931.00 80.18 o 9 2 0 198.52 123.98 81.57 o 10 2 0 387.04 331.05 156.22 o 11 2 0 58.57 -14.32 227.68 o 1 3 0 7.80 28.25 13.52 o 2 3 0 795.67 819.14 37.91 o 3 3 0 0.00 21.97 39.35 o 4 3 0 186.84 263.94 33.21 o 5 3 0 321.29 315.28 57.65 o 6 3 0 57.91 -18.97 55.35 o 7 3 0 2.65 51.23 49.78 o 8 3 0 37.10 61.64 52.03 o 9 3 0 73.04 6.47 51.29 o 10 3 0 25.42 -36.10 72.51 o 11 3 0 17.70 49.10 87.63 o 0 4 0 3723.49 3444.50 124.38 o 1 4 0 6103.30 5643.65 122.33 o 2 4 0 505.80 738.26 37.47 o 3 4 0 1791.25 1823.43 59.67 o 4 4 0 2267.25 2097.39 72.66 o 5 4 0 11.83 149.94 66.00 o 6 4 0 610.49 707.34 57.32 o 7 4 0 1994.19 2097.17 120.45 o 8 4 0 161.83 111.40 40.73 o 9 4 0 18.12 -17.77 77.49 o 10 4 0 251.66 108.48 61.00 o 11 4 0 0.29 -125.40 86.95 o 1 5 0 1142.04 1074.16 31.42 o 2 5 0 255.79 242.36 20.28 o 3 5 0 7776.09 7828.11 220.04 o 4 5 0 415.86 472.21 36.41 o 5 5 0 26.25 31.31 35.07 o 6 5 0 469.93 449.01 32.61 o 7 5 0 65.94 69.95 29.66 o 8 5 0 41.07 67.30 43.98 o 9 5 0 4.10 30.88 50.47 o 10 5 0 37.42 148.91 76.86 o 0 6 0 378.46 481.37 66.07 o 1 6 0 1780.00 1608.94 35.88 o 2 6 0 1020.46 1014.57 43.80 o 3 6 0 1.94 -0.73 28.96 o 4 6 0 60.49 73.40 22.46 o 5 6 0 160.96 85.19 76.70 o 6 6 0 651.88 541.87 54.11 o 7 6 0 272.51 244.55 54.00 o 8 6 0 159.14 173.66 47.17 o 9 6 0 51.52 -39.42 98.80 o 10 6 0 0.35 -29.90 54.49 o 1 7 0 426.35 439.51 17.09 o 2 7 0 37.68 45.40 18.98 o 3 7 0 961.20 1072.39 35.97 o 4 7 0 15.38 35.44 24.73 o 5 7 0 3.29 15.03 30.84 o 6 7 0 30.53 32.78 33.18 o 7 7 0 151.92 89.11 39.67 o 8 7 0 11.76 27.29 46.79 o 9 7 0 41.87 -84.28 66.45 o 10 7 0 0.50 -36.91 185.84 o 0 8 0 2693.83 2931.39 154.15 o 1 8 0 36.51 46.30 16.18 o 2 8 0 380.35 461.20 32.07 o 3 8 0 148.63 193.28 27.50 o 4 8 0 108.06 68.45 30.71 o 5 8 0 1664.06 1826.86 66.81 o 6 8 0 1285.58 1210.64 73.87 o 7 8 0 439.56 365.81 43.15 o 8 8 0 116.59 111.51 42.36 o 9 8 0 1.29 122.08 124.70 o 10 8 0 0.01 -50.37 108.75 o 1 9 0 1.80 -8.27 17.79 o 2 9 0 436.06 534.32 24.01 o 3 9 0 105.28 136.80 17.31 o 4 9 0 228.54 215.53 26.46 o 5 9 0 393.30 435.44 40.21 o 6 9 0 675.20 579.29 52.57 o 7 9 0 1.93 77.94 29.62 o 8 9 0 6.11 13.41 44.68 o 9 9 0 53.77 51.28 47.57 o 10 9 0 3.70 -35.16 152.85 o 0 10 0 3849.90 3868.63 203.93 o 1 10 0 6.22 -6.10 8.97 o 2 10 0 165.77 160.69 19.85 o 3 10 0 7.99 12.41 14.87 o 4 10 0 68.93 84.07 23.64 o 5 10 0 504.21 455.39 36.89 o 6 10 0 144.82 184.47 30.37 o 7 10 0 63.25 135.71 33.66 o 8 10 0 209.55 182.69 47.78 o 9 10 0 47.47 44.96 80.57 o 1 11 0 123.11 151.45 33.31 o 2 11 0 451.96 456.39 32.19 o 3 11 0 12.03 26.41 17.58 o 4 11 0 491.24 508.18 33.96 o 5 11 0 47.28 90.87 27.70 o 6 11 0 55.21 72.01 28.71 o 7 11 0 0.29 33.32 39.61 o 8 11 0 17.14 108.02 59.08 o 9 11 0 76.73 65.08 75.56 o 0 12 0 341.83 331.77 65.71 o 1 12 0 2394.23 2522.20 159.76 o 2 12 0 611.40 637.16 33.66 o 3 12 0 1010.92 1055.57 35.54 o 4 12 0 91.87 94.72 21.48 o 5 12 0 71.47 66.88 23.86 o 6 12 0 53.32 51.44 30.79 o 7 12 0 320.82 251.72 47.85 o 8 12 0 84.69 30.09 115.58 o 1 13 0 17.46 32.80 41.65 o 2 13 0 510.59 536.25 52.42 o 3 13 0 31.02 42.50 22.20 o 4 13 0 277.75 226.65 23.48 o 5 13 0 128.37 132.37 29.38 o 6 13 0 3.09 -7.11 39.54 o 7 13 0 124.48 142.23 50.00 o 8 13 0 69.21 72.95 101.63 o 0 14 0 51.13 100.38 108.26 o 1 14 0 219.50 110.95 59.50 o 2 14 0 13.99 67.83 55.15 o 3 14 0 221.20 220.57 43.87 o 4 14 0 18.37 -9.08 28.43 o 5 14 0 7.71 -13.64 25.97 o 6 14 0 0.45 29.30 55.24 o 7 14 0 42.93 60.36 110.87 o 1 15 0 29.12 41.84 42.91 o 2 15 0 3.79 -2.49 85.22 o 3 15 0 33.94 32.02 21.98 o 4 15 0 6.70 14.55 30.33 o 5 15 0 5.10 -12.92 23.20 o 6 15 0 84.44 173.58 56.04 o 7 15 0 1.00 -11.69 76.62 o 0 16 0 1064.31 1563.07 233.12 o 1 16 0 1.43 68.75 75.67 o 2 16 0 219.75 396.64 131.96 o 3 16 0 605.07 551.61 119.95 o 4 16 0 15.35 46.84 48.31 o 5 16 0 689.73 644.45 71.57 o 6 16 0 683.72 690.12 140.81 o 1 17 0 245.63 84.13 184.72 o 2 17 0 34.79 12.65 137.43 o 3 17 0 33.99 77.41 134.03 o 4 17 0 8.53 -10.57 54.03 o 5 17 0 0.89 -25.47 123.19 o 0 18 0 61.99 116.13 112.85 o 1 18 0 579.96 245.05 248.45 o 2 18 0 478.41 679.23 151.48 o 3 18 0 816.56 809.76 231.09 o 4 18 0 1176.23 900.92 197.58 o 1 19 0 1.34 -240.00 160.00 o 2 19 0 229.68 179.14 118.80 o 3 19 0 0.11 -97.29 93.52 o -11 1 1 56.93 261.52 202.73 o -10 1 1 24.78 -64.73 65.71 o -9 1 1 49.92 -10.43 125.20 o -8 1 1 322.47 403.73 67.90 o -7 1 1 1044.90 939.17 79.82 o -6 1 1 692.52 677.19 52.00 o -5 1 1 18.58 81.14 46.25 o -4 1 1 2109.75 1970.25 77.67 o -3 1 1 2812.95 2684.29 74.75 o -2 1 1 8941.99 7810.13 207.14 o 1 1 1 7724.20 6592.38 149.91 o 2 1 1 12188.75 10837.04 215.22 o 3 1 1 15.38 92.72 31.67 o 4 1 1 11.14 58.76 33.93 o 5 1 1 1108.79 900.37 74.96 o 6 1 1 433.04 441.89 51.86 o 7 1 1 642.27 554.17 54.13 o 8 1 1 1149.38 1227.39 80.65 o 9 1 1 144.53 61.67 92.06 o 10 1 1 35.47 -10.77 69.18 o -11 2 1 3.37 -25.48 207.42 o -10 2 1 100.72 9.42 113.40 o -9 2 1 251.56 386.26 122.55 o -8 2 1 148.37 76.09 49.84 o -7 2 1 219.57 203.54 51.26 o -6 2 1 1543.48 1482.08 78.59 o -5 2 1 93.49 52.80 40.78 o -4 2 1 4036.99 3854.71 132.40 o -3 2 1 7589.60 6991.02 158.29 o -2 2 1 2317.27 2187.02 64.65 o -1 2 1 5800.18 5004.98 265.62 o 1 2 1 18583.01 15687.57 292.45 o 2 2 1 27942.36 25766.31 457.77 o 3 2 1 222.99 322.37 30.91 o 4 2 1 78.21 137.33 36.35 o 5 2 1 3260.05 3458.28 113.86 o 6 2 1 34.26 34.28 32.11 o 7 2 1 295.81 350.30 62.91 o 8 2 1 0.79 72.99 47.50 o 9 2 1 78.88 85.07 158.22 o 10 2 1 70.79 71.46 102.32 o 11 2 1 63.52 -6.13 190.32 o -11 3 1 18.75 -149.27 357.35 o -10 3 1 205.82 23.08 73.93 o -9 3 1 26.01 85.05 148.74 o -8 3 1 73.44 9.65 49.86 o -7 3 1 554.89 482.40 76.61 o -6 3 1 19.74 1.65 43.49 o -5 3 1 430.75 397.13 42.41 o -4 3 1 2173.64 2361.40 87.94 o -3 3 1 1076.25 1037.64 47.00 o -2 3 1 7185.64 6713.52 161.95 o -1 3 1 53.43 57.58 14.74 o 0 3 1 3367.73 3094.16 110.17 o 1 3 1 20449.20 17350.88 289.69 o 2 3 1 17766.06 17534.32 328.91 o 3 3 1 381.75 401.65 28.50 o 4 3 1 2140.84 1929.83 62.25 o 5 3 1 1180.31 1176.58 58.13 o 6 3 1 2972.79 3013.27 112.05 o 7 3 1 1018.38 931.38 74.83 o 8 3 1 19.37 64.57 38.62 o 9 3 1 706.45 849.00 99.99 o 10 3 1 1.93 -127.68 99.67 o 11 3 1 1.08 -21.28 78.67 o -11 4 1 214.17 264.12 204.76 o -10 4 1 480.20 399.54 119.37 o -9 4 1 531.91 730.51 84.53 o -8 4 1 1237.75 1415.60 94.96 o -7 4 1 71.35 25.89 61.20 o -6 4 1 1448.10 1226.56 72.52 o -5 4 1 1929.48 1998.91 82.00 o -4 4 1 855.74 749.26 54.14 o -3 4 1 13279.75 12894.12 280.25 o -2 4 1 9254.10 8172.04 173.44 o -1 4 1 884.47 821.45 29.18 o 0 4 1 701.62 745.83 18.19 o 1 4 1 155.75 142.93 21.14 o 2 4 1 13353.14 13097.61 257.74 o 3 4 1 0.27 17.46 28.75 o 4 4 1 830.24 889.34 40.84 o 5 4 1 1667.34 1718.59 57.81 o 6 4 1 1330.26 1099.89 64.03 o 7 4 1 1355.88 1375.43 71.61 o 8 4 1 1.77 -5.31 42.69 o 9 4 1 234.34 266.15 54.27 o 10 4 1 62.28 117.27 144.92 o -10 5 1 103.33 62.70 56.51 o -9 5 1 0.06 -14.32 60.79 o -8 5 1 29.85 121.51 58.89 o -7 5 1 49.63 30.42 44.60 o -6 5 1 59.51 30.30 39.41 o -5 5 1 10.17 60.30 38.76 o -4 5 1 35.14 115.14 34.51 o -3 5 1 0.05 17.19 21.57 o -2 5 1 32.34 38.85 17.77 o -1 5 1 48.52 65.54 20.40 o 0 5 1 6.53 32.37 15.41 o 1 5 1 537.97 525.80 21.12 o 2 5 1 0.27 -0.27 15.55 o 3 5 1 44.59 72.32 27.74 o 4 5 1 243.48 307.75 30.57 o 5 5 1 243.45 274.89 33.18 o 6 5 1 3.15 20.87 26.31 o 7 5 1 1.66 40.39 41.60 o 8 5 1 350.28 303.89 67.76 o 9 5 1 26.61 88.46 50.79 o 10 5 1 72.77 186.42 111.75 o -10 6 1 275.54 229.70 68.37 o -9 6 1 143.21 292.93 89.07 o -8 6 1 24.39 55.49 45.22 o -7 6 1 21.17 -1.36 41.92 o -6 6 1 607.04 948.48 97.61 o -5 6 1 20.20 19.68 35.99 o -4 6 1 270.39 286.41 37.24 o -3 6 1 1057.65 1060.27 41.97 o -2 6 1 3177.18 3120.15 77.30 o -1 6 1 287.89 282.89 16.04 o 0 6 1 95.07 52.34 18.62 o 1 6 1 738.78 639.53 21.53 o 2 6 1 8927.04 9091.58 173.98 o 3 6 1 3341.53 3409.59 76.71 o 4 6 1 694.66 732.33 38.68 o 5 6 1 210.91 236.77 39.24 o 6 6 1 29.59 54.75 36.36 o 7 6 1 2.40 -2.04 40.62 o 8 6 1 983.71 979.42 76.44 o 9 6 1 230.30 281.44 61.18 o 10 6 1 215.42 262.97 100.02 o -10 7 1 5.98 152.69 218.98 o -9 7 1 4.96 31.91 62.18 o -8 7 1 3.16 19.97 46.54 o -7 7 1 402.57 510.84 52.71 o -6 7 1 3.22 33.33 30.46 o -5 7 1 106.01 67.69 38.18 o -4 7 1 1531.80 1642.15 65.41 o -3 7 1 29.37 23.03 23.02 o -2 7 1 1383.23 1552.76 47.46 o -1 7 1 69.25 52.95 15.22 o 0 7 1 254.10 220.27 16.10 o 1 7 1 1966.39 1918.88 46.23 o 2 7 1 2161.00 2313.17 55.28 o 3 7 1 15.11 38.38 20.68 o 4 7 1 19.50 20.14 30.65 o 5 7 1 246.44 291.23 32.06 o 6 7 1 342.63 307.56 34.29 o 7 7 1 525.75 567.72 57.59 o 8 7 1 89.69 19.71 47.59 o 9 7 1 155.72 227.25 59.01 o 10 7 1 16.47 2.84 153.06 o -10 8 1 592.64 608.30 142.69 o -9 8 1 266.96 367.76 71.13 o -8 8 1 76.05 10.26 46.61 o -7 8 1 75.47 136.21 44.60 o -6 8 1 0.45 -7.43 33.55 o -5 8 1 221.75 223.46 55.97 o -4 8 1 1461.24 1394.01 53.38 o -3 8 1 294.55 338.14 37.47 o -2 8 1 2835.52 3018.44 81.26 o -1 8 1 1.60 68.01 28.83 o 0 8 1 4.23 36.26 18.21 o 1 8 1 20.99 45.11 12.17 o 2 8 1 107.53 113.11 19.32 o 3 8 1 32.43 22.18 16.67 o 4 8 1 29.25 81.10 22.56 o 5 8 1 996.14 985.16 51.94 o 6 8 1 1189.93 1295.41 68.83 o 7 8 1 189.04 209.83 38.58 o 8 8 1 6.35 99.79 55.04 o 9 8 1 34.15 111.81 81.10 o 10 8 1 2.18 41.98 101.82 o -10 9 1 14.53 137.58 102.38 o -9 9 1 67.73 198.53 66.51 o -8 9 1 99.52 135.51 71.13 o -7 9 1 84.94 153.78 35.66 o -6 9 1 0.05 -6.15 42.19 o -5 9 1 39.09 58.12 24.64 o -4 9 1 154.52 179.48 24.20 o -3 9 1 63.23 68.85 29.62 o -2 9 1 1445.82 1510.28 38.15 o -1 9 1 194.67 186.96 23.76 o 0 9 1 3.42 12.78 56.58 o 1 9 1 108.59 132.18 9.17 o 2 9 1 152.88 134.14 17.08 o 3 9 1 220.69 227.99 20.47 o 4 9 1 6.77 14.78 21.31 o 5 9 1 1807.24 2001.26 83.78 o 6 9 1 559.27 590.40 44.13 o 7 9 1 72.17 69.92 31.95 o 8 9 1 334.67 384.81 60.44 o 9 9 1 77.07 -18.71 76.56 o -9 10 1 106.01 134.34 60.12 o -8 10 1 132.80 -26.81 49.13 o -7 10 1 82.10 49.87 40.35 o -6 10 1 192.33 107.37 33.52 o -5 10 1 2056.03 1999.75 71.49 o -4 10 1 83.73 85.28 20.88 o -3 10 1 178.27 211.47 41.31 o -2 10 1 85.50 65.32 28.96 o -1 10 1 1828.01 1927.74 68.68 o 0 10 1 174.85 232.38 44.99 o 1 10 1 27.80 24.50 21.18 o 2 10 1 545.31 579.86 38.15 o 3 10 1 263.40 293.01 33.78 o 4 10 1 326.28 357.70 27.71 o 5 10 1 89.38 83.39 26.53 o 6 10 1 13.14 34.21 29.97 o 7 10 1 24.54 -19.71 81.51 o 8 10 1 0.10 11.05 52.66 o 9 10 1 69.40 23.76 52.94 o -9 11 1 2.27 136.05 108.40 o -8 11 1 92.13 82.34 59.22 o -7 11 1 162.22 112.92 41.87 o -6 11 1 42.42 19.63 33.65 o -5 11 1 167.80 163.33 25.62 o -4 11 1 142.24 106.07 26.88 o -3 11 1 123.03 93.69 19.34 o -2 11 1 39.55 64.25 21.15 o -1 11 1 882.01 932.86 44.80 o 0 11 1 445.90 484.38 71.25 o 1 11 1 469.94 554.35 79.14 o 2 11 1 316.94 352.72 19.78 o 3 11 1 0.50 21.84 21.15 o 4 11 1 997.27 1088.19 45.33 o 5 11 1 230.76 184.82 26.74 o 6 11 1 56.74 99.03 31.36 o 7 11 1 9.87 -32.19 36.07 o 8 11 1 58.88 117.34 61.04 o 9 11 1 0.30 -166.47 342.31 o -9 12 1 358.99 586.49 124.04 o -8 12 1 105.23 161.83 75.47 o -7 12 1 10.88 59.78 41.55 o -6 12 1 33.85 54.22 31.21 o -5 12 1 236.12 240.16 27.35 o -4 12 1 394.17 464.40 28.95 o -3 12 1 1493.94 1499.07 48.11 o -2 12 1 2352.97 2163.30 66.14 o -1 12 1 1632.45 1568.74 103.70 o 0 12 1 776.45 602.84 96.79 o 1 12 1 0.21 -34.45 34.96 o 2 12 1 80.77 67.73 21.27 o 3 12 1 245.66 235.83 20.90 o 4 12 1 301.28 304.96 28.44 o 5 12 1 678.99 674.24 38.84 o 6 12 1 3.56 40.15 36.80 o 7 12 1 3.85 -1.47 43.02 o 8 12 1 334.10 203.48 186.86 o -8 13 1 0.04 -34.22 83.56 o -7 13 1 68.61 61.89 46.70 o -6 13 1 1.09 12.37 27.60 o -5 13 1 0.45 -38.13 35.14 o -4 13 1 122.79 88.39 26.66 o -3 13 1 19.03 58.62 23.07 o -2 13 1 12.40 -8.51 27.79 o -1 13 1 125.32 82.68 81.65 o 0 13 1 1045.35 983.90 81.43 o 1 13 1 193.47 251.87 72.91 o 2 13 1 833.48 735.53 51.51 o 3 13 1 0.04 4.45 12.93 o 4 13 1 101.84 94.20 20.78 o 5 13 1 82.90 100.63 25.08 o 6 13 1 12.58 85.90 31.51 o 7 13 1 32.89 25.88 73.99 o 8 13 1 11.40 99.35 101.74 o -8 14 1 88.62 169.53 100.75 o -7 14 1 177.85 183.08 78.01 o -6 14 1 192.48 160.02 65.24 o -5 14 1 210.58 168.79 40.54 o -4 14 1 122.81 92.37 25.07 o -3 14 1 59.39 93.70 31.17 o -2 14 1 57.19 42.93 44.53 o -1 14 1 1966.44 2194.20 119.29 o 0 14 1 2713.28 3136.69 182.30 o 1 14 1 2331.99 2350.90 141.68 o 2 14 1 1171.44 867.90 125.28 o 3 14 1 51.59 40.68 21.48 o 4 14 1 70.16 84.72 18.94 o 5 14 1 241.75 202.07 27.56 o 6 14 1 103.51 80.08 58.93 o 7 14 1 142.01 148.10 64.24 o -7 15 1 16.55 21.51 58.89 o -6 15 1 15.83 89.87 55.94 o -5 15 1 95.46 82.11 34.64 o -4 15 1 105.10 79.32 30.07 o -3 15 1 56.32 118.98 49.45 o -2 15 1 30.03 -54.26 281.42 o -1 15 1 369.21 335.67 69.42 o 0 15 1 374.55 385.31 75.03 o 1 15 1 2.47 93.40 63.74 o 2 15 1 236.63 315.70 84.15 o 3 15 1 17.21 1.00 24.36 o 4 15 1 10.25 22.48 13.92 o 5 15 1 442.96 442.70 46.73 o 6 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